GENERAL INFO

Title: 000296252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -597.783841362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0392 0.1438 0.5174 1.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6573 -85.4558 -83.0500 -0.7338 -1.3166 0.8306

JOB |

Energies

Energy Value Units
SCF Done: -597.783886679 Eh
Zero-point correction 0.287010 Eh
Thermal correction to Energy 0.300811 Eh
Thermal correction to Enthalpy 0.301755 Eh
Thermal correction to Gibbs Free Energy 0.247908 Eh
Sum of electronic and zero-point Energies -597.496877 Eh
Sum of electronic and thermal Energies -597.483076 Eh
Sum of electronic and thermal Enthalpies -597.482132 Eh
Sum of electronic and thermal Free Energies -597.535979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0465 -0.1540 0.4998 1.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5691 -85.4188 -83.1283 -0.7619 1.3059 -0.8725

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